CID 643723

(+)-cis-abienol

Structural Information

Molecular Formula
C20H34O
SMILES
C/C(=C/C[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C)/C=C
InChI
InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9-/t16-,17+,19-,20+/m0/s1
InChIKey
ZAZVCYBIABTSJR-SZAPHMHZSA-N
Compound name
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

112
Patents

290.26096 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.26824 171.5
[M+Na]+ 313.25018 176.3
[M-H]- 289.25368 173.3
[M+NH4]+ 308.29478 193.8
[M+K]+ 329.22412 171.8
[M+H-H2O]+ 273.25822 167.4
[M+HCOO]- 335.25916 182.9
[M+CH3COO]- 349.27481 204.2
[M+Na-2H]- 311.23563 172.1
[M]+ 290.26041 166.6
[M]- 290.26151 166.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe